(2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-1-(diaminomethylideneamino)-8-[[(2S,5R)-1,5-dicarboxy-3-oxoheptan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;methyl (13S,15S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-[[2-[2-(methyldisulfanyl)ethoxy]-2-oxoethyl]carbamoyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate

C92H119N17O26S2 — CID 159051637

About (2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-1-(diaminomethylideneamino)-8-[[(2S,5R)-1,5-dicarboxy-3-oxoheptan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;methyl (13S,15S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-[[2-[2-(methyldisulfanyl)ethoxy]-2-oxoethyl]carbamoyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate

(2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-1-(diaminomethylideneamino)-8-[[(2S,5R)-1,5-dicarboxy-3-oxoheptan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;methyl (13S,15S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-[[2-[2-(methyldisulfanyl)ethoxy]-2-oxoethyl]carbamoyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate (PubChem CID 159051637) has the molecular formula C92H119N17O26S2 and a molecular weight of 1943.19 g/mol. Its IUPAC name is (2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-1-(diaminomethylideneamino)-8-[[(2S,5R)-1,5-dicarboxy-3-oxoheptan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;methyl (13S,15S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-[[2-[2-(methyldisulfanyl)ethoxy]-2-oxoethyl]carbamoyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate.

Molecular Properties

• Compound Name: (2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-1-(diaminomethylideneamino)-8-[[(2S,5R)-1,5-dicarboxy-3-oxoheptan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;methyl (13S,15S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-[[2-[2-(methyldisulfanyl)ethoxy]-2-oxoethyl]carbamoyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate
• PubChem CID: 159051637
• Molecular Formula: C92H119N17O26S2
• Molecular Weight: 1943.19 g/mol
• Exact Mass: 1941.80
• IUPAC Name: (2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-1-(diaminomethylideneamino)-8-[[(2S,5R)-1,5-dicarboxy-3-oxoheptan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;methyl (13S,15S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-[[2-[2-(methyldisulfanyl)ethoxy]-2-oxoethyl]carbamoyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate
• SMILES: CC[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)CC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)O.CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NCC(=O)OCCSSC)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
• InChI: InChI=1S/C48H63N5O9S2.C44H56N12O17/c1-7-44(58)24-29-25-47(43(57)61-5,38-31(14-18-52(27-29)28-44)30-12-9-10-13-34(30)50-38)33-22-32-35(23-36(33)60-4)51(3)40-46(32)16-19-53-17-11-15-45(8-2,39(46)53)41(55)48(40,59)42(56)49-26-37(54)62-20-21-64-63-6;1-2-20(41(70)71)13-31(59)29(17-34(64)65)54-39(68)23(16-33(62)63)14-30(58)27(4-3-11-48-43(45)46)52-38(67)22(15-32(60)61)12-26(57)9-10-28(42(72)73)53-37(66)21-5-7-24(8-6-21)49-18-25-19-50-36-35(51-25)40(69)56-44(47)55-36/h9-13,15,22-23,29,39-41,50,55,58-59H,7-8,14,16-21,24-28H2,1-6H3,(H,49,56);5-8,19-20,22-23,27-29,49H,2-4,9-18H2,1H3,(H,52,67)(H,53,66)(H,54,68)(H,60,61)(H,62,63)(H,64,65)(H,70,71)(H,72,73)(H4,45,46,48)(H3,47,50,55,56,69)/t29-,39+,40-,41-,44+,45-,46-,47+,48+;20-,22+,23+,27+,28+,29+/m11/s1
• InChIKey: JXIKUVATFFCRBN-JBISVPRWSA-N
• XLogP: 2.46
• TPSA: 676.12 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 32
• Rotatable Bonds: 45
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1943.19
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-1-(diaminomethylideneamino)-8-[[(2S,5R)-1,5-dicarboxy-3-oxoheptan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;methyl (13S,15S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-[[2-[2-(methyldisulfanyl)ethoxy]-2-oxoethyl]carbamoyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate?

The IUPAC name of (2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-1-(diaminomethylideneamino)-8-[[(2S,5R)-1,5-dicarboxy-3-oxoheptan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;methyl (13S,15S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-[[2-[2-(methyldisulfanyl)ethoxy]-2-oxoethyl]carbamoyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate (CID 159051637) is (2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-1-(diaminomethylideneamino)-8-[[(2S,5R)-1,5-dicarboxy-3-oxoheptan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;methyl (13S,15S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-[[2-[2-(methyldisulfanyl)ethoxy]-2-oxoethyl]carbamoyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate.

What is the SMILES notation for (2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-1-(diaminomethylideneamino)-8-[[(2S,5R)-1,5-dicarboxy-3-oxoheptan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;methyl (13S,15S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-[[2-[2-(methyldisulfanyl)ethoxy]-2-oxoethyl]carbamoyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate?

The canonical SMILES for (2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-1-(diaminomethylideneamino)-8-[[(2S,5R)-1,5-dicarboxy-3-oxoheptan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;methyl (13S,15S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-[[2-[2-(methyldisulfanyl)ethoxy]-2-oxoethyl]carbamoyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate is CC[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)CC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)O.CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NCC(=O)OCCSSC)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.

What is the InChIKey of (2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-1-(diaminomethylideneamino)-8-[[(2S,5R)-1,5-dicarboxy-3-oxoheptan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;methyl (13S,15S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-[[2-[2-(methyldisulfanyl)ethoxy]-2-oxoethyl]carbamoyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate?

The InChIKey is JXIKUVATFFCRBN-JBISVPRWSA-N. The full InChI is InChI=1S/C48H63N5O9S2.C44H56N12O17/c1-7-44(58)24-29-25-47(43(57)61-5,38-31(14-18-52(27-29)28-44)30-12-9-10-13-34(30)50-38)33-22-32-35(23-36(33)60-4)51(3)40-46(32)16-19-53-17-11-15-45(8-2,39(46)53)41(55)48(40,59)42(56)49-26-37(54)62-20-21-64-63-6;1-2-20(41(70)71)13-31(59)29(17-34(64)65)54-39(68)23(16-33(62)63)14-30(58)27(4-3-11-48-43(45)46)52-38(67)22(15-32(60)61)12-26(57)9-10-28(42(72)73)53-37(66)21-5-7-24(8-6-21)49-18-25-19-50-36-35(51-25)40(69)56-44(47)55-36/h9-13,15,22-23,29,39-41,50,55,58-59H,7-8,14,16-21,24-28H2,1-6H3,(H,49,56);5-8,19-20,22-23,27-29,49H,2-4,9-18H2,1H3,(H,52,67)(H,53,66)(H,54,68)(H,60,61)(H,62,63)(H,64,65)(H,70,71)(H,72,73)(H4,45,46,48)(H3,47,50,55,56,69)/t29-,39+,40-,41-,44+,45-,46-,47+,48+;20-,22+,23+,27+,28+,29+/m11/s1.

What are the key properties of (2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-1-(diaminomethylideneamino)-8-[[(2S,5R)-1,5-dicarboxy-3-oxoheptan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;methyl (13S,15S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-[[2-[2-(methyldisulfanyl)ethoxy]-2-oxoethyl]carbamoyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate?

(2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-1-(diaminomethylideneamino)-8-[[(2S,5R)-1,5-dicarboxy-3-oxoheptan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;methyl (13S,15S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-[[2-[2-(methyldisulfanyl)ethoxy]-2-oxoethyl]carbamoyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate has a molecular weight of 1943.19 g/mol, XLogP of 2.46, 45 rotatable bonds, 18 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-1-(diaminomethylideneamino)-8-[[(2S,5R)-1,5-dicarboxy-3-oxoheptan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;methyl (13S,15S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-[[2-[2-(methyldisulfanyl)ethoxy]-2-oxoethyl]carbamoyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate is sourced from PubChem (CID 159051637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).